N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide

C18H26N2O4 — CID 108963147

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide
SMILESCCCCN(C)C(=O)C(C)(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H26N2O4/c1-5-6-9-20(4)17(22)18(2,3)16(21)19-11-13-7-8-14-15(10-13)24-12-23-14/h7-8,10H,5-6,9,11-12H2,1-4H3,(H,19,21)
InChIKeyFTUIJTKHLOSMRK-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.32
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide (PubChem CID 108963147) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide
PubChem CID108963147
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide
SMILESCCCCN(C)C(=O)C(C)(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H26N2O4/c1-5-6-9-20(4)17(22)18(2,3)16(21)19-11-13-7-8-14-15(10-13)24-12-23-14/h7-8,10H,5-6,9,11-12H2,1-4H3,(H,19,21)
InChIKeyFTUIJTKHLOSMRK-UHFFFAOYSA-N
XLogP2.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957599
3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide
CID 109022757
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960867
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79805023
N-butyl-N'-[(2-chlorophenyl)methyl]-N,2,2-trimethylpropanediamide
CID 108962687
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 47081476

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide (CID 108963147) is N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide is CCCCN(C)C(=O)C(C)(C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide?
The InChIKey is FTUIJTKHLOSMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-5-6-9-20(4)17(22)18(2,3)16(21)19-11-13-7-8-14-15(10-13)24-12-23-14/h7-8,10H,5-6,9,11-12H2,1-4H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide has a molecular weight of 334.42 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide is sourced from PubChem (CID 108963147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).